5-chloro-2-N-[4-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-3-methylphenyl]-4-N-(2-dimethylphosphanylphenyl)pyrimidine-2,4-diamine

C29H38ClN6P — CID 155005303

About 5-chloro-2-N-[4-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-3-methylphenyl]-4-N-(2-dimethylphosphanylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[4-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-3-methylphenyl]-4-N-(2-dimethylphosphanylphenyl)pyrimidine-2,4-diamine (PubChem CID 155005303) has the molecular formula C29H38ClN6P and a molecular weight of 537.09 g/mol. Its IUPAC name is 5-chloro-2-N-[4-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-3-methylphenyl]-4-N-(2-dimethylphosphanylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[4-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-3-methylphenyl]-4-N-(2-dimethylphosphanylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 155005303
• Molecular Formula: C29H38ClN6P
• Molecular Weight: 537.09 g/mol
• Exact Mass: 536.26
• IUPAC Name: 5-chloro-2-N-[4-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-3-methylphenyl]-4-N-(2-dimethylphosphanylphenyl)pyrimidine-2,4-diamine
• SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)C)n2)ccc1N1CC2(CCC(N(C)C)CC2)C1
• InChI: InChI=1S/C29H38ClN6P/c1-20-16-21(10-11-25(20)36-18-29(19-36)14-12-22(13-15-29)35(2)3)32-28-31-17-23(30)27(34-28)33-24-8-6-7-9-26(24)37(4)5/h6-11,16-17,22H,12-15,18-19H2,1-5H3,(H2,31,32,33,34)
• InChIKey: YZTQYCQXECTPQF-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 56.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.09
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[4-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-3-methylphenyl]-4-N-(2-dimethylphosphanylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-N-[4-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-3-methylphenyl]-4-N-(2-dimethylphosphanylphenyl)pyrimidine-2,4-diamine (CID 155005303) is 5-chloro-2-N-[4-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-3-methylphenyl]-4-N-(2-dimethylphosphanylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-2-N-[4-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-3-methylphenyl]-4-N-(2-dimethylphosphanylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-N-[4-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-3-methylphenyl]-4-N-(2-dimethylphosphanylphenyl)pyrimidine-2,4-diamine is Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)C)n2)ccc1N1CC2(CCC(N(C)C)CC2)C1.

What is the InChIKey of 5-chloro-2-N-[4-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-3-methylphenyl]-4-N-(2-dimethylphosphanylphenyl)pyrimidine-2,4-diamine?

The InChIKey is YZTQYCQXECTPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN6P/c1-20-16-21(10-11-25(20)36-18-29(19-36)14-12-22(13-15-29)35(2)3)32-28-31-17-23(30)27(34-28)33-24-8-6-7-9-26(24)37(4)5/h6-11,16-17,22H,12-15,18-19H2,1-5H3,(H2,31,32,33,34).

What are the key properties of 5-chloro-2-N-[4-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-3-methylphenyl]-4-N-(2-dimethylphosphanylphenyl)pyrimidine-2,4-diamine?

5-chloro-2-N-[4-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-3-methylphenyl]-4-N-(2-dimethylphosphanylphenyl)pyrimidine-2,4-diamine has a molecular weight of 537.09 g/mol, XLogP of 6.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[4-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-3-methylphenyl]-4-N-(2-dimethylphosphanylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 155005303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).